MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02915413

Type: Neutral
Formula: C₁₅H₁₆ClNO₂S

SMILES:

Clc1cc(ccc1)CCNS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C15H16ClNO2S/c1-12-5-7-15(8-6-12)20(18,19)17-10-9-13-3-2-4-14(16)11-13/h2-8,11,17H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8016 kcal/mol

Physical Properties
Molecular Weight: 309.817 g/mol	logS: -4.26044	SlogP: 3.16939	Reactive groups: 0

Topological Properties
Globularity: 0.098641	Sterimol/B1: 3.27007	Sterimol/B2: 3.679	Sterimol/B3: 3.7685
Sterimol/B4: 7.69311	Sterimol/L: 14.3804

Surface and Volume Properties
Accessible surface: 546.184	Positive charged surface: 261.97	Negative charged surface: 284.213	Volume: 280
Hydrophobic surface: 463.989	Hydrophilic surface: 82.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.